4-Bromo-2-(trifluoromethoxy)benzaldehyde

C₈H₄BrF₃O₂CAS 220996-80-5269.02 g/mol

Open in Covalent MOL file

Aldehyde Alkyl halide Aryl halide Ether

Properties

Molecular formula: C₈H₄BrF₃O₂
Molar mass: 269.02 g/mol
Exact mass: 267.9347 Da
logP: 3.16Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

220996-80-5

SMILES

C1=CC(=C(C=C1Br)OC(F)(F)F)C=O

InChIKey

AXZVKHIUQLEMPJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H4BrF3O2/c9-6-2-1-5(4-13)7(3-6)14-8(10,11)12/h1-4H

Weigh it out

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Work with 4-Bromo-2-(trifluoromethoxy)benzaldehyde

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Bromo-2-(trifluoromethoxy)benzaldehyde923281-52-179 % similar 2-Trifluoromethoxy-4-methoxybenzaldehyde886503-52-260 % similar 2-(Trifluoromethoxy)benzaldehyde94651-33-960 % similar 4-Bromo-2-methoxybenzaldehyde43192-33-259 % similar 4-Bromo-2-(trifluoromethyl)benzaldehyde861928-27-057 % similar 4-Bromo-2-(trifluoromethoxy)aniline175278-09-855 % similar 4-Bromo-2-(trifluoromethoxy)iodobenzene175278-12-355 % similar 4-Bromo-2-(trifluoromethoxy)thiophenol175278-15-655 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Bromo-5-(trifluoromethyl)benzoic acid1483-56-3 4-Bromo-3-(trifluoromethyl)benzoic acid161622-14-6 2-Bromo-3-(trifluoromethyl)benzoic acid177420-63-2 4-Bromo-2-(trifluoromethyl) benzoic acid320-31-0 3-Bromo-5-(trifluoromethyl)benzoic acid328-67-6 2-Bromo-4-(trifluoromethyl)benzoic acid328-89-2 3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-4 5-Bromo-2-trifluoromethylbenzoic acid654-97-7

Elsewhere

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